Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4866077
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O7S
Molecular Weight: 456.90
Molecule Type: Unknown
Associated Items:
ID: ALA4866077
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O7S
Molecular Weight: 456.90
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC(=O)NS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl
Standard InChI: InChI=1S/C19H21ClN2O7S/c1-5-17(23)22-30(25,26)16-8-11(6-7-13(16)20)19(24)21-12-9-14(27-2)18(29-4)15(10-12)28-3/h6-10H,5H2,1-4H3,(H,21,24)(H,22,23)
Standard InChI Key: PRAVOBPCSLQSFW-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 456.90 | Molecular Weight (Monoisotopic): 456.0758 | AlogP: 2.83 | #Rotatable Bonds: 8 |
Polar Surface Area: 120.03 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.19 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: 1.55 |
Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.33 |
1. Wang X, Wu K, Fang L, Yang X, Zheng N, Du Z, Lu Y, Xie Z, Liu Z, Zuo Z, Ye F.. (2021) Discovery of N-substituted sulfamoylbenzamide derivatives as novel inhibitors of STAT3 signaling pathway based on Niclosamide., 218 [PMID:33774344] [10.1016/j.ejmech.2021.113362] |
Source(1):